8-[(2-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 791874
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(OC)cccc1)CC2)C
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-19-13-18(11-15(19)17(21)22)7-9-20(10-8-18)12-14-5-3-4-6-16(14)23-2/h3-6,15H,7-13H2,1-2H3,(H,21,22)
• InChIKey: CWSUMCLMIDGJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(2-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2-methoxybenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.555835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7908475
• LogD (pH = 7.4): -2.0448031
• Log P: -1.0291662
• 摩尔折射率: 89.8294 cm^3
• 极化性: 35.2055 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4